%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

2 1
I 1.91073728 0.2913162 -0.00033047
Y -0.89908381 0.12469154 -0.01707707
O -3.34311869 0.06225137 -0.03745296
O -0.92457075 0.11488763 2.35199716
O -1.18569642 -2.21266523 0.30860353
O -1.02529438 2.4627948 -0.33648746
O -0.83971789 -0.51350052 -2.29736672
H -4.01965708 0.75864884 -0.14297095
H -3.84521007 -0.76948604 0.06814143
H -1.63067146 0.21042194 3.01958973
H -0.07526351 0.18848246 2.83267293
H -1.07150714 -2.66937275 1.16454729
H -1.03417793 -2.89171057 -0.37717145
H -0.17411243 2.94337202 -0.39759372
H -1.72411303 3.13766187 -0.43064805
H 0.02819976 -0.55935611 -2.7472731
H -1.51913405 -0.6116695 -2.99176075

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


